5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate

C32H48O13S — CID 59113787

IUPAC5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
SMILESCCC(C)(CC(C)(CC(CC(C)(C)C(=O)OCC1CO1)C(=O)OC)C(=O)OCCO)C(=O)OCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H48O13S/c1-8-31(5,28(36)42-15-16-45-46(38,39)25-11-9-22(2)10-12-25)21-32(6,29(37)41-14-13-33)18-23(26(34)40-7)17-30(3,4)27(35)44-20-24-19-43-24/h9-12,23-24,33H,8,13-21H2,1-7H3
InChIKeyXBHFLBXWZCWTMO-UHFFFAOYSA-N
MW672.79 g/mol
LogP3.13
Rot. Bonds20

About 5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate

5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate (PubChem CID 59113787) has the molecular formula C32H48O13S and a molecular weight of 672.79 g/mol. Its IUPAC name is 5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Name5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
PubChem CID59113787
Molecular FormulaC32H48O13S
Molecular Weight672.79 g/mol
Exact Mass672.28
IUPAC Name5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
SMILESCCC(C)(CC(C)(CC(CC(C)(C)C(=O)OCC1CO1)C(=O)OC)C(=O)OCCO)C(=O)OCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H48O13S/c1-8-31(5,28(36)42-15-16-45-46(38,39)25-11-9-22(2)10-12-25)21-32(6,29(37)41-14-13-33)18-23(26(34)40-7)17-30(3,4)27(35)44-20-24-19-43-24/h9-12,23-24,33H,8,13-21H2,1-7H3
InChIKeyXBHFLBXWZCWTMO-UHFFFAOYSA-N
XLogP3.13
TPSA181.33 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-O-(3-hydroxypropyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 59113789
1-O-(3-hydroxypropyl) 5-O-methyl 2,4,4-trimethyl-2-[2-[(4-methylphenyl)sulfonyloxymethylcarbamoyl]butyl]pentanedioate
CID 22954486
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 21337917
1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
CID 18335216
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane
CID 157264623
oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate
CID 21350463
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
The IUPAC name of 5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate (CID 59113787) is 5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate.
What is the SMILES notation for 5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
The canonical SMILES for 5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate is CCC(C)(CC(C)(CC(CC(C)(C)C(=O)OCC1CO1)C(=O)OC)C(=O)OCCO)C(=O)OCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
The InChIKey is XBHFLBXWZCWTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O13S/c1-8-31(5,28(36)42-15-16-45-46(38,39)25-11-9-22(2)10-12-25)21-32(6,29(37)41-14-13-33)18-23(26(34)40-7)17-30(3,4)27(35)44-20-24-19-43-24/h9-12,23-24,33H,8,13-21H2,1-7H3.
What are the key properties of 5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate has a molecular weight of 672.79 g/mol, XLogP of 3.13, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 59113787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).